Crystal structure of 3,4-dimethyl 2-(tert-butyl­amino)-5-[2-oxo-4-(thio­morpholin-4-yl)-2H-chromen-3-yl]furan-3,4-di­carboxyl­ate ethyl acetate hemisolvate

In the title hemisolvate, C(25)H(28)N(2)O(7)S·0.5C(4)H(8)O(2), the thio­morpholine ring adopts a chair conformation, with the exocyclic N—C bond in an equatorial orientation. The dihedral angle between the coumarin ring system (r.m.s. deviation = 0.044 Å) and the furan ring is 64.84 (6)°. An intra­m...

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Autores principales: Moriguchi, Tetsuji, Jalli, Venkataprasad, Krishnamurthy, Suvratha, Tsuge, Akihiko, Yoza, Kenji
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Data Reports
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719946/
https://www.ncbi.nlm.nih.gov/pubmed/26870465
http://dx.doi.org/10.1107/S2056989015021970
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author Moriguchi, Tetsuji
Jalli, Venkataprasad
Krishnamurthy, Suvratha
Tsuge, Akihiko
Yoza, Kenji
author_facet Moriguchi, Tetsuji
Jalli, Venkataprasad
Krishnamurthy, Suvratha
Tsuge, Akihiko
Yoza, Kenji
author_sort Moriguchi, Tetsuji
collection PubMed
description In the title hemisolvate, C(25)H(28)N(2)O(7)S·0.5C(4)H(8)O(2), the thio­morpholine ring adopts a chair conformation, with the exocyclic N—C bond in an equatorial orientation. The dihedral angle between the coumarin ring system (r.m.s. deviation = 0.044 Å) and the furan ring is 64.84 (6)°. An intra­molecular N—H⋯O hydrogen bond closes an S(6) ring. The ethyl acetate solvent mol­ecule is disordered about a crystallographic inversion centre. In the crystal, the components are linked by C—H⋯O and C—H⋯S hydrogen bonds, generating a three-dimensional network.
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spelling pubmed-47199462016-02-11 Crystal structure of 3,4-dimethyl 2-(tert-butyl­amino)-5-[2-oxo-4-(thio­morpholin-4-yl)-2H-chromen-3-yl]furan-3,4-di­carboxyl­ate ethyl acetate hemisolvate Moriguchi, Tetsuji Jalli, Venkataprasad Krishnamurthy, Suvratha Tsuge, Akihiko Yoza, Kenji Acta Crystallogr E Crystallogr Commun Data Reports In the title hemisolvate, C(25)H(28)N(2)O(7)S·0.5C(4)H(8)O(2), the thio­morpholine ring adopts a chair conformation, with the exocyclic N—C bond in an equatorial orientation. The dihedral angle between the coumarin ring system (r.m.s. deviation = 0.044 Å) and the furan ring is 64.84 (6)°. An intra­molecular N—H⋯O hydrogen bond closes an S(6) ring. The ethyl acetate solvent mol­ecule is disordered about a crystallographic inversion centre. In the crystal, the components are linked by C—H⋯O and C—H⋯S hydrogen bonds, generating a three-dimensional network. International Union of Crystallography 2015-11-28 /pmc/articles/PMC4719946/ /pubmed/26870465 http://dx.doi.org/10.1107/S2056989015021970 Text en © Moriguchi et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Data Reports
Moriguchi, Tetsuji
Jalli, Venkataprasad
Krishnamurthy, Suvratha
Tsuge, Akihiko
Yoza, Kenji
Crystal structure of 3,4-dimethyl 2-(tert-butyl­amino)-5-[2-oxo-4-(thio­morpholin-4-yl)-2H-chromen-3-yl]furan-3,4-di­carboxyl­ate ethyl acetate hemisolvate
title Crystal structure of 3,4-dimethyl 2-(tert-butyl­amino)-5-[2-oxo-4-(thio­morpholin-4-yl)-2H-chromen-3-yl]furan-3,4-di­carboxyl­ate ethyl acetate hemisolvate
title_full Crystal structure of 3,4-dimethyl 2-(tert-butyl­amino)-5-[2-oxo-4-(thio­morpholin-4-yl)-2H-chromen-3-yl]furan-3,4-di­carboxyl­ate ethyl acetate hemisolvate
title_fullStr Crystal structure of 3,4-dimethyl 2-(tert-butyl­amino)-5-[2-oxo-4-(thio­morpholin-4-yl)-2H-chromen-3-yl]furan-3,4-di­carboxyl­ate ethyl acetate hemisolvate
title_full_unstemmed Crystal structure of 3,4-dimethyl 2-(tert-butyl­amino)-5-[2-oxo-4-(thio­morpholin-4-yl)-2H-chromen-3-yl]furan-3,4-di­carboxyl­ate ethyl acetate hemisolvate
title_short Crystal structure of 3,4-dimethyl 2-(tert-butyl­amino)-5-[2-oxo-4-(thio­morpholin-4-yl)-2H-chromen-3-yl]furan-3,4-di­carboxyl­ate ethyl acetate hemisolvate
title_sort crystal structure of 3,4-dimethyl 2-(tert-butyl­amino)-5-[2-oxo-4-(thio­morpholin-4-yl)-2h-chromen-3-yl]furan-3,4-di­carboxyl­ate ethyl acetate hemisolvate
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719946/
https://www.ncbi.nlm.nih.gov/pubmed/26870465
http://dx.doi.org/10.1107/S2056989015021970
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